Temephos_CONF22_octanol

Title:	Temephos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392521
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF22_octanol
S	0.120803	-3.759514	0.176451
S	-4.809445	0.551420	2.688643
S	3.260927	2.062961	-0.198479
P	-4.865952	1.142226	0.867648
P	4.776699	1.196705	-0.983744
O	-4.354643	0.090059	-0.246461
O	4.894993	-0.396393	-0.712725
O	-4.007933	2.425429	0.475642
O	-6.291491	1.518870	0.266834
O	4.913008	1.228376	-2.568677
O	6.221099	1.686723	-0.532258
C	-1.174500	-2.554165	0.072493
C	1.556877	-2.765881	-0.111225
C	-3.290615	-0.766428	-0.085822
C	3.782824	-1.185847	-0.533426
C	-2.441834	-2.995953	-0.296828
C	1.779622	-2.194498	-1.360984
C	-0.981673	-1.209620	0.372974
C	2.472349	-2.565276	0.914131
C	-3.502660	-2.107119	-0.360977
C	2.888783	-1.396014	-1.574280
C	-2.033422	-0.312326	0.281928
C	3.591849	-1.773329	0.704359
C	-3.967478	3.573895	1.330280
C	-7.441847	0.713108	0.542687
C	4.659809	2.429232	-3.307069
C	6.513181	1.946885	0.844335
H	-2.610871	-4.036883	-0.543089
H	1.078632	-2.358558	-2.169016
H	-0.008832	-0.840512	0.669846
H	2.304948	-3.006504	1.887913
H	-4.486538	-2.454561	-0.649350
H	3.056012	-0.949522	-2.546073
H	-1.854773	0.734759	0.489349
H	4.299951	-1.601057	1.504684
H	-3.496572	3.334426	2.283438
H	-4.965601	3.975279	1.507913
H	-3.371773	4.321848	0.813255
H	-7.698688	0.749404	1.601273
H	-8.259091	1.130994	-0.039798
H	-7.286483	-0.323969	0.242520
H	5.357833	3.219734	-3.030344
H	4.799944	2.181758	-4.356248
H	3.637820	2.775446	-3.153069
H	6.328418	1.069357	1.465174
H	7.569287	2.199523	0.894034
H	5.924570	2.785425	1.216355

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.769851
S1	C12	1.772423
S2	P4	1.915272
S3	P5	1.914316
P4	O9	1.592168
P4	O8	1.592632
P4	O6	1.615466
P5	O11	1.590676
P5	O10	1.591099
P5	O7	1.620310
O6	C14	1.375329
O7	C15	1.375611
O8	C24	1.432137
O9	C25	1.431316
O10	C26	1.432267
O11	C27	1.431085
C12	C18	1.391141
C12	C16	1.392017
C13	C19	1.389131
C13	C17	1.392118
C14	C22	1.386356
C14	C20	1.384964
C15	C23	1.383372
C15	C21	1.388113
C16	C20	1.385458
C16	H28	1.082937
C17	C21	1.383224
C17	H29	1.082228
C18	H30	1.082032
C18	C22	1.385497
C19	C23	1.387251
C19	H31	1.082107
C20	H32	1.082539
C21	H33	1.082452
C22	H34	1.082278
C23	H35	1.082408
C24	H38	1.087020
C24	H36	1.089774
C24	H37	1.090372
C25	H40	1.087109
C25	H39	1.089903
C25	H41	1.090764
C26	H43	1.087041
C26	H44	1.089973
C26	H42	1.090279
C27	H45	1.090703
C27	H46	1.087040
C27	H47	1.089959

Solvation input


CPCM Dielectric	-0.03164327Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73644559	Eh
Nuclear Repulsion	3334.82295292	Eh
Electronic Energy	-6285.55939852	Eh
One Electron Energy	-10701.57051912	Eh
Two Electron Energy	4416.01112060	Eh
Potential Energy	-5893.30850596	Eh
Kinetic Energy	2942.57206037	Eh
Virial Ratio	2.00277457
Dispersion correction	-0.023688646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34004	0.30816	0.64820
y	10.31322	-9.00979	1.30343
z	-1.67193	0.88409	-0.78784
μ [Debye]			4.20727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73644559	Eh
Final Single Point Energy	-2950.76013424
CPCM Dielectric	-0.03164327	Eh
Nuclear Repulsion	3334.82295292	Eh
Dispersion correction	-0.023688646	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License